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Compound Detail

CHEMBL3527091

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CCc1nc(N)nc(N)c1C#CC(C)c1cc(-c2ccncc2)ccc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3527091
Phase Preclinical
Structure Type MOL
InChI Key PPKWGSTVAQFAGZ-UHFFFAOYSA-N
1
Targets
6
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names

Molecular Properties

373.5
MW (Da)
3.43
ALogP
6
HBA
2
HBD
99.9
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N5O
MW 373.46
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.53

Activity Summary

Ki 6 meas. best 8.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1681620
 Ki 8.35 7.0417 4.5 6

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.083 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 4.51 nM 8.35 Inhibition of TMP/methicillin-resistant Staphylococcus aureus wild type DHFR ass... 27308944
Dihydrofolate reductase Ki = 5.9 nM 8.23 Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR H... 27308944
Dihydrofolate reductase Ki = 19.71 nM 7.71 Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR F... 27308944
Dihydrofolate reductase Ki = 820.3 nM 6.09 Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR H... 27308944
Dihydrofolate reductase Ki = 878.5 nM 6.06 Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR F... 27308944
Dihydrofolate reductase Ki = 1563.0 nM 5.81 Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR H... 27308944

Literature References

PubMed DOI Target Context # Activities
27308944 10.1021/acs.jmedchem.6b00688 Staphylococcus aureus 12
27308944 10.1021/acs.jmedchem.6b00688 Dihydrofolate reductase 6
22815313 10.1124/dmd.112.046870 ADMET 2
22815313 10.1124/dmd.112.046870 Liver 1
27308944 10.1021/acs.jmedchem.6b00688 Unchecked 1

Data from ChEMBL 36 via Core Engine